modifications to the phonon code that are activated only when

ACFDT is used. All additions are skipped when the acdft_is_active
variable is .FALSE.

sdg+nnlinh


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7558 c92efa57-630b-4861-b058-cf58834340f0

Modules/funct.f90

@@ -45,6 +45,7 @@ module funct
   ! subroutines/functions managing dft name and indices
   PUBLIC  :: set_dft_from_indices, set_dft_from_name
   PUBLIC  :: enforce_input_dft, write_dft_name, dft_name
+  PUBLIC  :: init_dft_exxrpa, enforce_dft_exxrpa
   PUBLIC  :: get_dft_name, get_iexch, get_icorr, get_igcx, get_igcc
   PUBLIC  :: dft_is_gradient, dft_is_meta, dft_is_hybrid, dft_is_vdW
 
@@ -508,6 +509,42 @@ CONTAINS
 
      return
   end subroutine enforce_input_dft
+ 
+  !-----------------------------------------------------------------------
+  subroutine enforce_dft_exxrpa ( )
+    !
+    implicit none
+    !
+    !character(len=*), intent(in) :: dft_
+    !logical, intent(in), optional :: nomsg
+
+    iexch = 0; icorr = 1; igcx = 0; igcc = 0
+    exx_fraction = 1.0_DP
+    ishybrid = ( exx_fraction /= 0.0_DP )
+
+    write (stdout,'(/,5x,a)') "XC functional enforced to be EXXRPA"
+    call write_dft_name
+    write (stdout,'(5x,a)') "!!! Any further DFT definition will be discarded"
+    write (stdout,'(5x,a/)') "!!! Please, verify this is what you really want !"
+
+    return
+  end subroutine enforce_dft_exxrpa
+
+  !-----------------------------------------------------------------------
+  subroutine init_dft_exxrpa ( )
+    !
+    implicit none
+    !
+    exx_fraction = 1.0_DP
+    ishybrid = ( exx_fraction /= 0.0_DP )
+
+    write (stdout,'(/,5x,a)') "Only exx_fraction is set to 1.d0"
+    write (stdout,'(5x,a)') "XC functional still not changed"
+    call write_dft_name
+
+    return
+  end subroutine init_dft_exxrpa
+
   !-----------------------------------------------------------------------
   subroutine start_exx 
      if (.not. ishybrid) &

PH/acfdtest.f90

@@ -15,6 +15,10 @@ MODULE acfdtest
  SAVE
  LOGICAL :: acfdt_is_active=.FALSE.
  LOGICAL :: acfdt_num_der=.FALSE.
+ LOGICAL :: acfdt_term1 = .FALSE.
+ LOGICAL :: acfdt_term2 = .FALSE.
+ LOGICAL :: acfdt_term3 = .FALSE.
+ LOGICAL :: test_oep=.FALSE. 
  INTEGER :: ir_point=0
  REAL(DP):: delta_vrs=0.0_DP
  REAL(DP):: f1=1.0_DP

PH/openfilq.f90

@@ -38,6 +38,7 @@ SUBROUTINE openfilq()
   USE mp_global,      ONLY : me_pool
   USE io_global,      ONLY : ionode
   USE ramanm, ONLY: lraman, elop, iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2
+  USE acfdtest,        ONLY : acfdt_is_active, acfdt_num_der
   !
   IMPLICIT NONE
   !
@@ -60,7 +61,17 @@ SUBROUTINE openfilq()
   !     written by pw.x. In the other cases those calculated by ph.x
   !
   tmp_dir=tmp_dir_phq
-  IF (lgamma.AND.modenum==0) tmp_dir=tmp_dir_save
+ !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!!
+  IF (acfdt_is_active) THEN
+     ! ACFDT -test always the wfc is read/written from/to file in tmp_dir_phq
+     IF (.not.acfdt_num_der)  then 
+        IF (lgamma.AND.modenum==0) tmp_dir=tmp_dir_save
+     ENDIF
+  ELSE  
+     ! this is the standard treatment
+     IF (lgamma.AND.modenum==0) tmp_dir=tmp_dir_save
+  ENDIF
+!!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!!
   iuwfc = 20
   lrwfc = 2 * nbnd * npwx * npol
   CALL diropn (iuwfc, 'wfc', lrwfc, exst)

PH/phq_init.f90

@@ -58,7 +58,7 @@ SUBROUTINE phq_init()
 
   USE mp_global,           ONLY : intra_pool_comm
   USE mp,                  ONLY : mp_sum
-
+  USE acfdtest,           ONLY : acfdt_is_active, acfdt_num_der
   !
   IMPLICIT NONE
   !
@@ -191,8 +191,21 @@ SUBROUTINE phq_init()
      END DO
      !
      !
+!!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!!
+  IF (acfdt_is_active) THEN
+     ! ACFDT -test always read calculated wcf from non_scf calculation
+     IF(acfdt_num_der) then 
+       CALL davcio( evq, lrwfc, iuwfc, ikq, -1 )
+     ELSE
+       IF ( .NOT. lgamma ) &
+          CALL davcio( evq, lrwfc, iuwfc, ikq, -1 )
+     ENDIF
+  ELSE
+     ! this is the standard treatment
      IF ( .NOT. lgamma ) &
         CALL davcio( evq, lrwfc, iuwfc, ikq, -1 )
+  ENDIF
+!!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!!
      !
      ! diagonal elements of the unperturbed Hamiltonian,
      ! needed for preconditioning

PH/run_pwscf.f90

@@ -61,7 +61,7 @@ SUBROUTINE run_pwscf(do_band)
 !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!!
   IF (acfdt_is_active) THEN
     ! ACFDT mumerical derivative test: modify the potential
-    if (acfdt_num_der) vrs(ir_point,1)=vrs(ir_point,1) + delta_vrs
+    IF (acfdt_num_der) vrs(ir_point,1)=vrs(ir_point,1) + delta_vrs
   ENDIF
 !!!!!!!!!!!!!!!!!!!!!!!!END OF ACFDT TEST !!!!!!!!!!!!!!!!
 !